EasySpin forum

Hi, as the rotational correlation slows, I can imagine that a "theoretical" solution of slow-motion should ultimately match the powdered solution. I can also imagine that in practice running chilli with crazy slow rotation could result in numerical errors. I'm looking at vanadyl in a very ...

Aagh. This keeps coming back to bite me. I'm back to looking at the combination of both free radical and vanadyl radical inside a molecule and now want to look into rotational correlation, i.e. chili using a weighted combination of two spin systems. Is there really no way to trick chili into modelli...

I got it to work by giving the isotropic radical a "g' value of [2.0028 2.0029] and then garlic would run, which meant then I could run it as a multiple component system and I could run esfit too. Very nice.

But why chili not happy with isotropic system?

Regards, John

Hi, I see many papers where EasySpin has been used successfully to compute spectra of vanadyl radicals within an asphaltene powder and also where there is also of combination of organic free radical with the vanadyl in the powder. I see an example where weighting of 90% VP and 10% FR matches data. C...

Also, Stefan, this is without the nuclear Zeeman, so maybe that doesnt make a difference, at least at this frequency [I will want to drop to 4.3GHz soon though] I see in the documentation that H_NZI is the spin Hamiltonian term describing the interaction of a nuclear spin with the external magnetic ...

I needed to add Sys.Nucs = '55Mn' and then it ran great. Picture2.png Looks just like the literature, and just like what I get from Bruker too. Simple pleasures :-) Ok, now next step is to understand broadening. What I read is that as the manganese percentage in the crystal increases, then the lines...

Wow thanks Stefan that was fast. For the nuclear quadrupole term, the paper references PD = −0.176(12)· 10−4 cm−1 , PE = 0.13(5) · 10−4 cm−1 and defines the corresponding Hamiltonian as PD [ Iˆ2 z – 1/3 I(I + 1) ]+ PE ( Iˆ 2 x − Iˆ 2 y ) So I think I can do Qxx = PE-PD/3, Qyy = -PE-PD/3, Qzz = 2*PD/...

Pilikgos et al have published a Hamiltonian for Calcite in "Sign and Magnitude of Spin Hamiltonian Parameters for Mn2+ Impurities in Calcite. A Multi- and Low-Frequency Study" . It seems like EasySpin Pepper has all of the functionality but I'm confused how to add the ligand terms O^0_4 an...

Aha. Yes, well this is where I'm caught in a catch-22. I'm trying to persuade my boss that we should rent a high-resolution device so that we could see a clear difference between aqueous Fe(III) and Mn(II). He wants me to prove first that there will be a visible difference and then will agree to sla...

Sorry if this is a newbie question. I'm tasked with determining if there will be a measurable difference of cw EPR spectra of Fe(III) vs Mn(II) dissolved in water. They are both [Ar]4s0 3d5. I had assumed garlic was for me, but now I note that S = 5/2, so apparently not that code. Which should I use...